Vicenistatin M
| Internal ID | 89883745-5167-4380-b184-37e9fccd3be3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3E,5E,7S,8S,10E,13E,15E,19S)-8-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H47NO5/c1-21-12-8-7-9-13-23(3)20-31-27(32)15-11-10-14-24(4)26(17-16-22(2)18-21)36-28-19-30(6,34)29(33)25(5)35-28/h7-8,10-12,14-16,23-26,28-29,33-34H,9,13,17-20H2,1-6H3,(H,31,32)/b8-7+,14-10+,15-11+,21-12+,22-16+/t23-,24-,25+,26-,28-,29+,30-/m0/s1 |
| InChI Key | YVXZXDRTHFRUIX-LPLNQVICSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H47NO5 |
| Molecular Weight | 501.70 g/mol |
| Exact Mass | 501.34542360 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3E,5E,7S,8S,10E,13E,15E,19S)-8-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7178 | 71.78% |
| Caco-2 | - | 0.7142 | 71.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | + | 0.8013 | 80.13% |
| P-glycoprotein substrate | + | 0.5831 | 58.31% |
| CYP3A4 substrate | + | 0.6997 | 69.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.9567 | 95.67% |
| CYP2C9 inhibition | - | 0.8956 | 89.56% |
| CYP2C19 inhibition | - | 0.8997 | 89.97% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8519 | 85.19% |
| CYP2C8 inhibition | + | 0.4734 | 47.34% |
| CYP inhibitory promiscuity | - | 0.9797 | 97.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5786 | 57.86% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9611 | 96.11% |
| Skin irritation | - | 0.6959 | 69.59% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6424 | 64.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8539 | 85.39% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5648 | 56.48% |
| skin sensitisation | - | 0.8227 | 82.27% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5961 | 59.61% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | - | 0.4865 | 48.65% |
| Thyroid receptor binding | + | 0.5839 | 58.39% |
| Glucocorticoid receptor binding | + | 0.7099 | 70.99% |
| Aromatase binding | + | 0.6057 | 60.57% |
| PPAR gamma | + | 0.6159 | 61.59% |
| Honey bee toxicity | - | 0.8100 | 81.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.6622 | 66.22% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.69% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.26% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.74% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.94% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.90% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.36% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.28% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.51% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.37% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.16% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.71% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.37% | 96.77% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.54% | 88.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.50% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.02% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10391324 |
| LOTUS | LTS0204773 |
| wikiData | Q105366282 |